Exploring the structural and electronic properties of nitrogen-containing exohydrogenated carbon nanotubes: A quantum chemistry study

Structural Chemistry

Volumn 21, Issue 3, 2010, Pages 573-581

  Contreras, M Leonor ^a   Avila, Diego ^a   Alvarez, J ^a   Rozas, Roberto ^a  

^a UNIVERSIDAD DE SANTIAGO DE CHILE   (Chile)

Author keywords

DFT nanotube band gaps; Electronic properties; Exohydrogenated pyrimidine nanotubes; Formation energies; Nitrogen containing nanotubes

Indexed keywords

EID: 77952291573     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11224-010-9587-9     Document Type: Article

References (49)

1. Ganji MD (2008) Nanotechnology 19: 0257091.
2. Tománek D (2008) In: Jorio A, Dresselhaus MS, Dresselhaus G (eds) Advanced topics in the synthesis, structure, properties and applications topics. Appl Phys, vol 111. Springer, Berlin, 1 pp.
3. Xiong X, Ouyang J, Baeyens WRG, Delanghe JR, Shen X, Yang Y (2006) Electrophoresis 27: 3243.
4. Shenkenberg DL (2008) Biophotonics Int 34.
5. Alam KM, Ray AK (2007) Nanotechnology 18: 4957061.
6. Saito R, Fujita M, Dresselhaus G, Dresselhaus MS (1992) Appl Phys Lett 60: 2204.
7. Hamada N, Sawada S, Oshiyama A (1992) Phys Rev Lett 68: 1579.
8. Charlier JC (2002) Acc Chem Res 35: 1063.
9. Czerw R, Terrones M, Charlier JC, Blase X, Foley B, Kamalakaran R, Grobert N, Terrones H, Ajayan PM, Blau W, Tekleab D, Rühle M, Carroll DL (2001) Nano Lett 1: 457.
10. Zhao M, Xia Y, Lewis JP, Zhang RJ (2003) Appl Phys 94: 2398.
11. Terrones M (2007) Acta Microsc 16: 33.
12. Gong K, Du F, Xia Z, Durstock M, Dai L (2009) Science 323: 760.
13. Rocha AR, Rossi M, Fazzio A, Silva AJR (2008) Phys Rev Lett 100: 1768031.
14. Stojkovic D, Zhang P, Crespi VH (2001) Phys Rev Lett 87: 1255021.
15. Stojkovic D, Lammert PE, Crespi VH (2007) Phys Rev Lett 99: 0268021.
16. Yang FH, Lachawiec AJ Jr, Yang RT (2006) J Phys Chem B 110: 6236.
17. Kaczmarek A, Dinadayalane TC, Lukaszewicz J, Leszczynski J (2007) Int J Quantum Chem 107: 2211.
18. Dinadayalane TC, Kaczmarek A, Lukaszewicz J, Leszczynski J (2007) J Phys Chem C 111: 7376.
19. Yildirim T, Gülseren O, Ciraci S (2001) Phys Rev B 64: 075404.
20. Gülseren O, Yildirim T, Ciraci S (2002) Phys Rev B 66: 1214011.
21. Elias DC, Nair RR, Mohiuddin TMG, Morozov SV, Blake P, Halsall MP, Ferrari AC, Boukhvalov DW, Katsnelson MI, Geim AK, Novoselov KS (2009) Science 323: 610.
22. Sofo JO, Chaudhari AS, Barber GD (2007) Phys Rev B 75: 153401.
23. Fuhrer MS, Adam S (2009) Nature 458: 38.
24. Lee SM, An KH, Lee YH, Seifert G, Frauenheim TA (2001) J Am Chem Soc 123: 5059.
25. Froudakis GE (2002) J Phys Condens Matter 14: R453.
26. Dillon AC, Jones KM, Bekkedahl TA, Kiang CH, Bethune DS, Heben MJ (1997) Nature 386: 377.
27. Rodriguez NM, Baker RTK (1997) US Patent Nr 5, 653, 951.
28. Henley D, Imholt TJ (2008) US Patent Nr 7, 468, 097.
29. Bilic A, Gale JD (2008) J Phys Chem 112: 12568.
30. Yang SH, Shin WH, Kang JK (2008) Small 4: 437.
31. Balbo Block MA, Kaiser C, Khan A, Hecht S (2005) Top Curr Chem 245: 89.
32. Fenniri H (2004) US Patent Nr 6, 696, 565.
33. Johnson RS, Yamazaki T, Kovalenko A, Fenniri H (2007) J Am Chem Soc 129: 5735.
34. HyperChem release 7. 0. Hypercube Inc, 1115 NW 4th Street, Gainesville, FL 32601, USA.
35. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03. Revision D01. Gaussian Inc, Wallingford.
36. Becke ADJ (1993) Chem Phys 98: 5648.
37. Lee C, Yang W, Parr RG (1988) Phys Rev B 37: 785.
38. Jaguar version 7. 5 (2008) Schrödinger, New York.
39. Wang JL, Lushington GH, Mezey PG (2006) J Chem Inf Model 46: 1965.
40. Wang JL, Mezey PG (2006) J Chem Inf Model 46: 801.
41. Kang HS, Jeong S (2004) Phys Rev B 70: 2334111.
42. Felice RD, Calzolari A, Varsano D, Rubio A (2005) Lect Notes Phys 680: 77.
43. Dreizler RM, Gross EKU (1990) Density functional theory, an approach to the quantum many body problem. Springer, Berlin.
44. van de Walle CG (2008) J Phys Condens Matter 20: 064230.
45. Wang N, Tang ZK, Li GD, Chen JS (2000) Nature 408: 50.
46. Contreras ML, Benítez E, Alvarez J, Rozas R (2009) Algorithms 2: 108. http://wwwmdpicom/1999-4893/2/1/108.
47. Tang ZK, Zhai JP, Tong YY, Hu XJ, Saito R, Feng YJ, Sheng P (2008) Phys Rev Lett 101: 047402.
48. Trasobares S, Stéphan O, Colliex C, Hsu WK, Kroto HW, Walton DRM (2002) J Chem Phys 116: 8966.
49. Zhong Z, Lee GI, Mo CB, Hong SH, Kang JK (2007) Chem Mater 19: 2918.